| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA338381
Max Phase: Preclinical
Molecular Formula: C25H24F3N3O2
Molecular Weight: 455.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3C(F)(F)F)C(=O)CCC2)cc1
Standard InChI: InChI=1S/C25H24F3N3O2/c1-15-13-23(33)30-31-24(15)16-9-11-18(12-10-16)29-21-7-4-8-22(32)19(21)14-17-5-2-3-6-20(17)25(26,27)28/h2-3,5-6,9-12,15,29H,4,7-8,13-14H2,1H3,(H,30,33)
Standard InChI Key: UXDGDQYUYBHVLZ-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 3B 312 Activities
Phosphodiesterase 3A 3309 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 455.48 | Molecular Weight (Monoisotopic): 455.1821 | AlogP: 5.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.56 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.79 | CX Basic pKa: 3.07 | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.65 | Np Likeness Score: -0.61 |
References
| 1. Edmondson SD, Mastracchio A, He J, Chung CC, Forrest MJ, Hofsess S, MacIntyre E, Metzger J, O'Connor N, Patel K, Tong X, Tota MR, Van der Ploeg LH, Varnerin JP, Fisher MH, Wyvratt MJ, Weber AE, Parmee ER.. (2003) Benzyl vinylogous amide substituted aryldihydropyridazinones and aryldimethylpyrazolones as potent and selective PDE3B inhibitors., 13 (22): [PMID:14592490] [10.1016/j.bmcl.2003.08.056] |
Source
Source(1):